6-isocyano-2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-7-carbonitrile

C60H40N8O2 — CID 140745828

IUPAC6-isocyano-2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-7-carbonitrile
SMILES[C-]#[N+]c1c(C#N)c(-n2c3cnccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)c2c(c1-n1c3cnccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc31)OC(C)(C)C(C)(C)O2
InChIInChI=1S/C60H40N8O2/c1-59(2)60(3,4)70-58-56(68-51-31-49-42(29-44(51)40-25-27-64-34-53(40)68)38-21-13-15-23-47(38)66(49)36-18-10-7-11-19-36)54(62-5)45(32-61)55(57(58)69-59)67-50-30-48-41(28-43(50)39-24-26-63-33-52(39)67)37-20-12-14-22-46(37)65(48)35-16-8-6-9-17-35/h6-31,33-34H,1-4H3
InChIKeyIPIKLMUTHCNHAA-UHFFFAOYSA-N
MW905.03 g/mol
LogP14.62
Rot. Bonds4

About 6-isocyano-2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-7-carbonitrile

6-isocyano-2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-7-carbonitrile (PubChem CID 140745828) has the molecular formula C60H40N8O2 and a molecular weight of 905.03 g/mol. Its IUPAC name is 6-isocyano-2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-7-carbonitrile.

Molecular Properties

Compound Name6-isocyano-2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-7-carbonitrile
PubChem CID140745828
Molecular FormulaC60H40N8O2
Molecular Weight905.03 g/mol
Exact Mass904.33
IUPAC Name6-isocyano-2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-7-carbonitrile
SMILES[C-]#[N+]c1c(C#N)c(-n2c3cnccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)c2c(c1-n1c3cnccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc31)OC(C)(C)C(C)(C)O2
InChIInChI=1S/C60H40N8O2/c1-59(2)60(3,4)70-58-56(68-51-31-49-42(29-44(51)40-25-27-64-34-53(40)68)38-21-13-15-23-47(38)66(49)36-18-10-7-11-19-36)54(62-5)45(32-61)55(57(58)69-59)67-50-30-48-41(28-43(50)39-24-26-63-33-52(39)67)37-20-12-14-22-46(37)65(48)35-16-8-6-9-17-35/h6-31,33-34H,1-4H3
InChIKeyIPIKLMUTHCNHAA-UHFFFAOYSA-N
XLogP14.62
TPSA92.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.03
LogP ≤ 514.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 6-isocyano-2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-isocyano-2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-7-carbonitrile?
The IUPAC name of 6-isocyano-2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-7-carbonitrile (CID 140745828) is 6-isocyano-2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-7-carbonitrile.
What is the SMILES notation for 6-isocyano-2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-7-carbonitrile?
The canonical SMILES for 6-isocyano-2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-7-carbonitrile is [C-]#[N+]c1c(C#N)c(-n2c3cnccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)c2c(c1-n1c3cnccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc31)OC(C)(C)C(C)(C)O2.
What is the InChIKey of 6-isocyano-2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-7-carbonitrile?
The InChIKey is IPIKLMUTHCNHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N8O2/c1-59(2)60(3,4)70-58-56(68-51-31-49-42(29-44(51)40-25-27-64-34-53(40)68)38-21-13-15-23-47(38)66(49)36-18-10-7-11-19-36)54(62-5)45(32-61)55(57(58)69-59)67-50-30-48-41(28-43(50)39-24-26-63-33-52(39)67)37-20-12-14-22-46(37)65(48)35-16-8-6-9-17-35/h6-31,33-34H,1-4H3.
What are the key properties of 6-isocyano-2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-7-carbonitrile?
6-isocyano-2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-7-carbonitrile has a molecular weight of 905.03 g/mol, XLogP of 14.62, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-7-carbonitrile is sourced from PubChem (CID 140745828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).